SEQ2FUN

BioLiP

PDB CCD ID: PUY
Number of entries in BioLiP: 7
Chemical formula: C22 H29 N7 O5
InChI: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
InChIKey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)C(N)Cc4ccc(OC)cc4
CACTVS 3.341COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1
OpenEye OEToolkits 1.5.0CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc4)OC)N)O
OpenEye OEToolkits 1.5.0CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)OC)N)O
CACTVS 3.341COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1
Name:PUROMYCIN
ChEMBL: CHEMBL469912
DrugBank: DB08437
ZINC: ZINC000053147179
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).